2-[(4-methylphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

C15H20N2S — CID 17450882

IUPAC2-[(4-methylphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESCc1ccc(CSC2=NC3CCCCC3N2)cc1
InChIInChI=1S/C15H20N2S/c1-11-6-8-12(9-7-11)10-18-15-16-13-4-2-3-5-14(13)17-15/h6-9,13-14H,2-5,10H2,1H3,(H,16,17)
InChIKeyNHJFYILQCWKOEF-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.50
Rot. Bonds2

About 2-[(4-methylphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

2-[(4-methylphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (PubChem CID 17450882) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
PubChem CID17450882
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESCc1ccc(CSC2=NC3CCCCC3N2)cc1
InChIInChI=1S/C15H20N2S/c1-11-6-8-12(9-7-11)10-18-15-16-13-4-2-3-5-14(13)17-15/h6-9,13-14H,2-5,10H2,1H3,(H,16,17)
InChIKeyNHJFYILQCWKOEF-UHFFFAOYSA-N
XLogP3.50
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2966629
(4,5-Dihydro-thiazol-2-yl)-phenethyl-amine
CID 2404807
4H-1,3-Thiazin-2-amine, 5,6-dihydro-N-(2-phenylethyl)-
CID 2363238
5-methyl-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2997387
(5r)-5-Methyl-N-(2-Phenylethyl)-4,5-Dihydro-1,3-Thiazol-2-Amine
CID 934585
2-{[(3-methylphenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 1711657
Pseudourea, 2-benzyl-1-cyclohexyl-3-isopropyl-2-thio-, hydrochloride
CID 203293
Pseudourea, 2-benzyl-1,3-dibutyl-2-thio-, hydrochloride
CID 203303
Pseudourea, 2-benzyl-1,3-dicyclohexyl-2-thio-, hydrochloride
CID 203316
Pseudourea, 1,3-dicyclohexyl-2-(3-phenylpropyl)-2-thio-, hydrobromide
CID 203821
2-Benzyl-1,3-dicyclohexyl-isothiourea
CID 203317
2-Benzyl-1-cyclohexyl-3-methyl-isothiourea
CID 546141

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (CID 17450882) is 2-[(4-methylphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is Cc1ccc(CSC2=NC3CCCCC3N2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The InChIKey is NHJFYILQCWKOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-11-6-8-12(9-7-11)10-18-15-16-13-4-2-3-5-14(13)17-15/h6-9,13-14H,2-5,10H2,1H3,(H,16,17).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
2-[(4-methylphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole has a molecular weight of 260.41 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is sourced from PubChem (CID 17450882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).